1-(2-{[1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl)pyrrolidine-2-carboxylic acid; acetic acid

• ChemBase ID: 103864
• Molecular Formular: C20H35N7O7
• Molecular Mass: 485.5346
• Monoisotopic Mass: 485.2597965
• SMILES: CC(=O)O.NCC(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)O
• Canonical SMILES: CC(=O)O.NCC(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C18H31N7O5.C2H4O2/c19-10-14(26)24-8-2-5-12(24)15(27)23-11(4-1-7-22-18(20)21)16(28)25-9-3-6-13(25)17(29)30;1-2(3)4/h11-13H,1-10,19H2,(H,23,27)(H,29,30)(H4,20,21,22);1H3,(H,3,4)
• InChIKey: ZYTSTPIIKNCGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl)pyrrolidine-2-carboxylic acid; acetic acid
• IUPAC Traditional name: 1-(2-{[1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl)pyrrolidine-2-carboxylic acid; acetic acid
• Synonyms: GLY-PRO-ARG-PRO

Database IDs

• CAS Number: 67869-62-9
• PubChem SID: 162103019
• PubChem CID: 44134745

CALCULATED PROPERTIES

• Acid pKa: 3.3406115
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -7.024071
• LogD (pH = 7.4): -5.334075
• Log P: -4.7765512
• Molar Refractivity: 116.6996 cm^3
• Polarizability: 41.279457 Å^3
• Polar Surface Area: 194.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02153115

Acetate Salt
An inhibitor of fibrin polymerization.

REFERENCES

• Plow, E.F., et al., Biochem. Pharmac., 36: 4035, (1987).